tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

C16H34N4O4 — CID 111406449

IUPACtert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCCOCCOC)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O4/c1-16(2,3)24-15(21)20(5)10-9-19-14(17-4)18-8-7-11-23-13-12-22-6/h7-13H2,1-6H3,(H2,17,18,19)
InChIKeyRRCUCPCHYVUMDB-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.07
Rot. Bonds10

About tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111406449) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111406449
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC Nametert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCCOCCOC)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O4/c1-16(2,3)24-15(21)20(5)10-9-19-14(17-4)18-8-7-11-23-13-12-22-6/h7-13H2,1-6H3,(H2,17,18,19)
InChIKeyRRCUCPCHYVUMDB-UHFFFAOYSA-N
XLogP1.07
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111407172
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779323
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
CID 110942088
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
tert-butyl N-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111406449) is tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is C/N=C(\NCCCOCCOC)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is RRCUCPCHYVUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4/c1-16(2,3)24-15(21)20(5)10-9-19-14(17-4)18-8-7-11-23-13-12-22-6/h7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 346.47 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111406449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).